[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate

C20H23NO4S — CID 59034679

IUPAC[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate
SMILESCC1(C)OCC(Cc2ccccc2)N1C(=O)COS(=O)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-20(2)21(17(14-24-20)13-16-9-5-3-6-10-16)19(22)15-25-26(23)18-11-7-4-8-12-18/h3-12,17H,13-15H2,1-2H3
InChIKeyJOWMENFMZMBVNP-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.93
Rot. Bonds6

About [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate

[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate (PubChem CID 59034679) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate.

Molecular Properties

Compound Name[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate
PubChem CID59034679
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate
SMILESCC1(C)OCC(Cc2ccccc2)N1C(=O)COS(=O)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-20(2)21(17(14-24-20)13-16-9-5-3-6-10-16)19(22)15-25-26(23)18-11-7-4-8-12-18/h3-12,17H,13-15H2,1-2H3
InChIKeyJOWMENFMZMBVNP-UHFFFAOYSA-N
XLogP2.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-[5-(4-phenylphenyl)furan-2-yl]ethanone
CID 18341262
ethyl 2-[[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]amino]-2-oxoacetate
CID 54056950
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
1-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-[5-(4-phenylphenyl)furan-2-yl]ethane-1,2-dione
CID 18380414
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
tert-butyl (4S)-4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane
CID 142046249
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
benzyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67079773
[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate
CID 18380385
4-[(benzylamino)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 71255191
N'-[2-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]ethyl]oxamide
CID 174407433
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate?
The IUPAC name of [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate (CID 59034679) is [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate.
What is the SMILES notation for [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate?
The canonical SMILES for [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate is CC1(C)OCC(Cc2ccccc2)N1C(=O)COS(=O)c1ccccc1.
What is the InChIKey of [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate?
The InChIKey is JOWMENFMZMBVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-20(2)21(17(14-24-20)13-16-9-5-3-6-10-16)19(22)15-25-26(23)18-11-7-4-8-12-18/h3-12,17H,13-15H2,1-2H3.
What are the key properties of [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate?
[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate has a molecular weight of 373.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate is sourced from PubChem (CID 59034679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).